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All results from a given calculation for H2OCH3OCH3 (water dimethylether dimer)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-230.817855
Energy at 298.15K-230.825874
HF Energy-230.137992
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy137.215689
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3960 3763 83.70      
2 A 3765 3578 188.52      
3 A 3200 3040 23.29      
4 A 3199 3040 21.40      
5 A 3132 2976 0.10      
6 A 3127 2972 88.92      
7 A 3055 2903 44.61      
8 A 3048 2897 43.05      
9 A 1767 1679 89.33      
10 A 1560 1482 6.78      
11 A 1541 1464 12.76      
12 A 1539 1462 19.88      
13 A 1530 1454 1.94      
14 A 1524 1448 0.09      
15 A 1502 1427 0.74      
16 A 1297 1232 4.63      
17 A 1230 1169 4.23      
18 A 1222 1161 80.51      
19 A 1190 1131 0.59      
20 A 1140 1083 48.87      
21 A 960 912 41.04      
22 A 648 616 119.25      
23 A 436 415 26.56      
24 A 374 356 135.85      
25 A 291 276 33.04      
26 A 198 189 0.26      
27 A 187 178 0.95      
28 A 90 86 35.70      
29 A 80 76 115.57      
30 A 31 29 57.78      

Unscaled Zero Point Vibrational Energy (zpe) 23409.2 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 22245.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-311G*
ABC
0.29822 0.13273 0.10269

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.533 -0.369 0.074
O2 2.482 -0.231 0.136
O3 -0.422 -0.103 -0.215
C4 -0.676 1.275 0.035
C5 -1.529 -0.944 0.064
H6 2.835 -0.339 -0.746
H7 -1.393 1.424 0.849
H8 0.273 1.730 0.317
H9 -1.058 1.780 -0.859
H10 -1.217 -1.958 -0.176
H11 -1.822 -0.898 1.120
H12 -2.404 -0.685 -0.545

Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H10.96061.99472.75363.11641.53903.51802.46023.49303.18633.55383.9982
O20.96062.92833.49994.07490.95644.27342.95974.19124.09414.46474.9541
O31.99472.92831.42281.41833.30912.09852.03092.08852.01862.09082.0918
C42.75363.49991.42282.37803.94221.09521.08911.09543.28452.68532.6770
C53.11644.07491.41832.37804.48032.49853.23482.91431.08731.09651.0968
H61.53900.95643.30913.94224.48034.85073.46074.43394.40085.04785.2545
H73.51804.27342.09851.09522.49854.85071.77541.77653.53782.37622.7229
H82.46022.95972.03091.08913.23483.46071.77541.77644.00783.45513.7070
H93.49304.19122.08851.09542.91434.43391.77651.77643.80263.41562.8258
H103.18634.09412.01863.28451.08734.40083.53784.00783.80261.77981.7789
H113.55384.46472.09082.68531.09655.04782.37623.45513.41561.77981.7766
H123.99824.95412.09182.67701.09685.25452.72293.70702.82581.77891.7766

picture of water dimethylether dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 O2 H6 106.798 H1 O3 C4 106.157
H1 O3 C5 131.125 O2 H1 O3 163.448
O3 C4 H7 112.247 O3 C4 H8 107.158
O3 C4 H9 111.408 O3 C5 H10 106.591
O3 C5 H11 111.844 O3 C5 H12 111.910
C4 O3 C5 113.647 H7 C4 H8 108.748
H7 C4 H9 108.378 H8 C4 H9 108.817
H10 C5 H11 109.174 H10 C5 H12 109.068
H11 C5 H12 108.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability